5280373
  -OEChem-05201911163D

 33 35  0     0  0  0  0  0  0999 V2000
   -1.5524    2.0354   -0.0481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6821   -2.6771    0.0219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2259   -1.8226    0.0175 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9000   -0.1973    0.2861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0871    0.6295   -0.0980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0537   -0.3391   -0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3228    0.4943    0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4489    0.9977   -0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6151   -0.6620    0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7821    0.3127    0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0123   -1.3558   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2155    1.7227   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8047    1.3257   -0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4226    0.2342    1.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5306    0.2192   -1.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3678   -1.0253   -0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7634    0.3125   -0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8055    0.0629    1.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9135    0.0477   -1.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5509   -0.0304    0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6011   -0.2851   -0.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3676    2.6355    0.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1151    2.3672   -0.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8555    0.3044    2.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0472    0.2774   -2.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1142   -1.8163   -0.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2965    0.0027    2.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4312   -0.0173   -1.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200   -2.7878    0.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6083   -0.1917   -0.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5148    0.6415   -1.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2914   -1.1637   -1.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6620   -0.4163   -0.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  2 29  1  0  0  0  0
  3  9  2  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 17  1  0  0  0  0
  5 30  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  2  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 22  1  0  0  0  0
 13 17  1  0  0  0  0
 13 23  1  0  0  0  0
 14 18  1  0  0  0  0
 14 24  1  0  0  0  0
 15 19  2  0  0  0  0
 15 25  1  0  0  0  0
 16 17  2  0  0  0  0
 16 26  1  0  0  0  0
 18 20  2  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 19 28  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15334

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WUADCCWRTIWANL-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
COC1=CC=C(C=C1)C1=COC2=C(C(O)=CC(O)=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3

> <INCHI_KEY>
WUADCCWRTIWANL-UHFFFAOYSA-N

> <FORMULA>
C16H12O5

> <MOLECULAR_WEIGHT>
284.267

> <EXACT_MASS>
284.068473486

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
28.691246160952154

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
3.2227664456666663

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.149242145390627

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.5479486099736

> <JCHEM_PKA_STRONGEST_BASIC>
-4.716057035165476

> <JCHEM_POLAR_SURFACE_AREA>
75.99

> <JCHEM_REFRACTIVITY>
76.1652

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

$$$$